ID: ALA4451878

Max Phase: Preclinical

Molecular Formula: C33H41F3N2O4S

Molecular Weight: 618.76

Molecule Type: Unknown

Representations

Canonical SMILES:  CC1CN(S(=O)(=O)c2ccccc2C(F)(F)F)C(C)CN1CC(O)c1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12

Standard InChI:  InChI=1S/C33H41F3N2O4S/c1-20-18-38(43(41,42)30-7-5-4-6-28(30)33(34,35)36)21(2)17-37(20)19-29(39)23-9-10-24-22(16-23)8-11-26-25(24)14-15-32(3)27(26)12-13-31(32)40/h4-7,9-10,16,20-21,25-27,29,39H,8,11-15,17-19H2,1-3H3/t20?,21?,25-,26-,27+,29?,32+/m1/s1

Standard InChI Key:  FXMKLGRHXAJJMW-HPPAOWGVSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 618.76

Molecular Weight (Monoisotopic): 618.2739

AlogP: 5.95

#Rotatable Bonds: 5

Polar Surface Area: 77.92

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 6.47

CX LogP: 6.32

CX LogD: 6.27

Aromatic Rings: 2

Heavy Atoms: 43

QED Weighted: 0.45

Np Likeness Score: 0.09

References

1. Cortés-Benítez F, Roy J, Perreault M, Maltais R, Poirier D..  (2019)  A- and D-Ring Structural Modifications of an Androsterone Derivative Inhibiting 17β-Hydroxysteroid Dehydrogenase Type 3: Chemical Synthesis and Structure-Activity Relationships.,  62  (15): [PMID:31268309] [10.1021/acs.jmedchem.9b00624]

2. Cortés-Benítez F, Roy J, Perreault M, Maltais R, Poirier D..  (2019)  A- and D-Ring Structural Modifications of an Androsterone Derivative Inhibiting 17β-Hydroxysteroid Dehydrogenase Type 3: Chemical Synthesis and Structure-Activity Relationships.,  62  (15): [PMID:31268309] [10.1021/acs.jmedchem.9b00624]

Source

Source(1):

• Scientific Literature